N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 325768
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H21N5OS/c22-16(18-8-13-11-4-3-5-12(11)19-20-13)14-9-17-15(23-14)10-21-6-1-2-7-21/h9H,1-8,10H2,(H,18,22)(H,19,20)
• InChIKey: VSYHWTHLRSYSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-(1-pyrrolidinylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.293003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08336161
• LogD (pH = 7.4): 1.0873708
• Log P: 1.1410632
• 摩尔折射率: 91.1268 cm^3
• 极化性: 33.88175 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5